4-[5-(8-propan-2-ylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid

C24H21NO2 — CID 15487486

IUPAC4-[5-(8-propan-2-ylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCC(C)c1cccc2ccc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cc12
InChIInChI=1S/C24H21NO2/c1-15(2)20-5-3-4-16-6-11-19(14-21(16)20)23-13-12-22(25-23)17-7-9-18(10-8-17)24(26)27/h3-15,25H,1-2H3,(H,26,27)
InChIKeyXKGIXZNDGKZJBI-UHFFFAOYSA-N
MW355.44 g/mol
LogP6.32
Rot. Bonds4

About 4-[5-(8-propan-2-ylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid

4-[5-(8-propan-2-ylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid (PubChem CID 15487486) has the molecular formula C24H21NO2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-[5-(8-propan-2-ylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(8-propan-2-ylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
PubChem CID15487486
Molecular FormulaC24H21NO2
Molecular Weight355.44 g/mol
Exact Mass355.16
IUPAC Name4-[5-(8-propan-2-ylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCC(C)c1cccc2ccc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cc12
InChIInChI=1S/C24H21NO2/c1-15(2)20-5-3-4-16-6-11-19(14-21(16)20)23-13-12-22(25-23)17-7-9-18(10-8-17)24(26)27/h3-15,25H,1-2H3,(H,26,27)
InChIKeyXKGIXZNDGKZJBI-UHFFFAOYSA-N
XLogP6.32
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(8-propan-2-ylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(8-propan-2-ylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid (CID 15487486) is 4-[5-(8-propan-2-ylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(8-propan-2-ylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(8-propan-2-ylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid is CC(C)c1cccc2ccc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cc12.
What is the InChIKey of 4-[5-(8-propan-2-ylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is XKGIXZNDGKZJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO2/c1-15(2)20-5-3-4-16-6-11-19(14-21(16)20)23-13-12-22(25-23)17-7-9-18(10-8-17)24(26)27/h3-15,25H,1-2H3,(H,26,27).
What are the key properties of 4-[5-(8-propan-2-ylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
4-[5-(8-propan-2-ylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 355.44 g/mol, XLogP of 6.32, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(8-propan-2-ylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 15487486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).